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eonc::ase_nwchem_options_t Struct Reference

#include <ParametersOptions.h>

Public Attributes

std::string path
std::string nproc {"1"}
std::string mpi_launcher {"mpirun"}
std::string multiplicity
double scf_thresh {1e-5}
long scf_maxiter {200}
std::string basis {"3-21G"}
std::string memory {"2 gb"}

Detailed Description

Definition at line 406 of file ParametersOptions.h.

Member Data Documentation

◆ basis

std::string eonc::ase_nwchem_options_t::basis {"3-21G"}

Definition at line 414 of file ParametersOptions.h.

414{"3-21G"};

◆ memory

std::string eonc::ase_nwchem_options_t::memory {"2 gb"}

Definition at line 415 of file ParametersOptions.h.

415{"2 gb"};

◆ mpi_launcher

std::string eonc::ase_nwchem_options_t::mpi_launcher {"mpirun"}

Definition at line 410 of file ParametersOptions.h.

410{"mpirun"};

◆ multiplicity

std::string eonc::ase_nwchem_options_t::multiplicity

Definition at line 411 of file ParametersOptions.h.

◆ nproc

std::string eonc::ase_nwchem_options_t::nproc {"1"}

Definition at line 408 of file ParametersOptions.h.

408{"1"};

◆ path

std::string eonc::ase_nwchem_options_t::path

Definition at line 407 of file ParametersOptions.h.

◆ scf_maxiter

long eonc::ase_nwchem_options_t::scf_maxiter {200}

Definition at line 413 of file ParametersOptions.h.

413{200};

◆ scf_thresh

double eonc::ase_nwchem_options_t::scf_thresh {1e-5}

Definition at line 412 of file ParametersOptions.h.

412{1e-5};
The documentation for this struct was generated from the following file: